1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 521110
• Molecular Formular: C19H28F2N2O3
• Molecular Mass: 370.4340264
• Monoisotopic Mass: 370.20679921
• SMILES: C1(CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1)(F)F
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C19H28F2N2O3/c20-19(21)4-6-22(7-5-19)13-16-2-1-3-18(12-16)26-15-17(24)14-23-8-10-25-11-9-23/h1-3,12,17,24H,4-11,13-15H2
• InChIKey: MNQQDRDLNDRLGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-{3-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy}-3-morpholin-4-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4190803
• LogD (pH = 7.4): 1.3911728
• Log P: 1.9965044
• Molar Refractivity: 95.7226 cm^3
• Polarizability: 37.295837 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -1.57
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7